Recently, nickel-catalyzed cleavage and addition reaction of aryl-CN bonds across alkynes were reported by Nakao et al. Various beta-arylsubstituted acrylonitrile derivatives are effectively produced by this reaction. When the alkyne was not symmetric, stereoselectivity was observed in the product, as shown in Scheme 1. We theoretically investigated the reaction mechanism and the reason for the stereoselectivity.
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